1-[2-(diethylamino)ethyl]-3-[2-[2-(diethylamino)ethylcarbamothioylhydrazinylidene]pentan-3-ylideneamino]thiourea

C19H40N8S2 — CID 6811950

IUPAC1-[2-(diethylamino)ethyl]-3-[2-[2-(diethylamino)ethylcarbamothioylhydrazinylidene]pentan-3-ylideneamino]thiourea
SMILESCCC(=NNC(=S)NCCN(CC)CC)C(C)=NNC(=S)NCCN(CC)CC
InChIInChI=1S/C19H40N8S2/c1-7-17(23-25-19(29)21-13-15-27(10-4)11-5)16(6)22-24-18(28)20-12-14-26(8-2)9-3/h7-15H2,1-6H3,(H2,20,24,28)(H2,21,25,29)
InChIKeyWFKLZFWBSWQBAH-UHFFFAOYSA-N
MW444.72 g/mol
LogP1.74
Rot. Bonds14

About 1-[2-(diethylamino)ethyl]-3-[2-[2-(diethylamino)ethylcarbamothioylhydrazinylidene]pentan-3-ylideneamino]thiourea

1-[2-(diethylamino)ethyl]-3-[2-[2-(diethylamino)ethylcarbamothioylhydrazinylidene]pentan-3-ylideneamino]thiourea (PubChem CID 6811950) has the molecular formula C19H40N8S2 and a molecular weight of 444.72 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-[2-[2-(diethylamino)ethylcarbamothioylhydrazinylidene]pentan-3-ylideneamino]thiourea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-[2-[2-(diethylamino)ethylcarbamothioylhydrazinylidene]pentan-3-ylideneamino]thiourea
PubChem CID6811950
Molecular FormulaC19H40N8S2
Molecular Weight444.72 g/mol
Exact Mass444.28
IUPAC Name1-[2-(diethylamino)ethyl]-3-[2-[2-(diethylamino)ethylcarbamothioylhydrazinylidene]pentan-3-ylideneamino]thiourea
SMILESCCC(=NNC(=S)NCCN(CC)CC)C(C)=NNC(=S)NCCN(CC)CC
InChIInChI=1S/C19H40N8S2/c1-7-17(23-25-19(29)21-13-15-27(10-4)11-5)16(6)22-24-18(28)20-12-14-26(8-2)9-3/h7-15H2,1-6H3,(H2,20,24,28)(H2,21,25,29)
InChIKeyWFKLZFWBSWQBAH-UHFFFAOYSA-N
XLogP1.74
TPSA79.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.72
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Bitipazone
CID 9573679
1-(2-piperidin-1-ylethyl)-3-[(Z)-[(3E)-3-(2-piperidin-1-ylethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 6400693
1,1-(Dimethylethane)diylidenebis[4-(2-diethylamino)ethyl]-3-thiosemicarbazide
CID 6415073
1-(2-Pyrrolidin-1-ylethyl)-3-[(Z)-[(3Z)-3-(2-pyrrolidin-1-ylethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 6415143
1-[2-(dimethylamino)ethyl]-3-[(E)-[(2E)-2-[2-(dimethylamino)ethylcarbamothioylhydrazinylidene]pentan-3-ylidene]amino]thiourea
CID 9573680
1-[2-(diethylamino)ethyl]-3-[(E)-[(2E)-2-[2-(diethylamino)ethylcarbamothioylhydrazinylidene]pentan-3-ylidene]amino]thiourea
CID 9573681
1-ethyl-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 24951712
1-ethyl-3-[(E)-[(3E)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 24952080
trimethyl-[2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethyl]azanium
CID 58544816
1-(2-aminoethyl)-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 58544841
1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 58544853
2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethylazanium
CID 58544861

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-[2-[2-(diethylamino)ethylcarbamothioylhydrazinylidene]pentan-3-ylideneamino]thiourea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-[2-[2-(diethylamino)ethylcarbamothioylhydrazinylidene]pentan-3-ylideneamino]thiourea (CID 6811950) is 1-[2-(diethylamino)ethyl]-3-[2-[2-(diethylamino)ethylcarbamothioylhydrazinylidene]pentan-3-ylideneamino]thiourea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-[2-[2-(diethylamino)ethylcarbamothioylhydrazinylidene]pentan-3-ylideneamino]thiourea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-[2-[2-(diethylamino)ethylcarbamothioylhydrazinylidene]pentan-3-ylideneamino]thiourea is CCC(=NNC(=S)NCCN(CC)CC)C(C)=NNC(=S)NCCN(CC)CC.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-[2-[2-(diethylamino)ethylcarbamothioylhydrazinylidene]pentan-3-ylideneamino]thiourea?
The InChIKey is WFKLZFWBSWQBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N8S2/c1-7-17(23-25-19(29)21-13-15-27(10-4)11-5)16(6)22-24-18(28)20-12-14-26(8-2)9-3/h7-15H2,1-6H3,(H2,20,24,28)(H2,21,25,29).
What are the key properties of 1-[2-(diethylamino)ethyl]-3-[2-[2-(diethylamino)ethylcarbamothioylhydrazinylidene]pentan-3-ylideneamino]thiourea?
1-[2-(diethylamino)ethyl]-3-[2-[2-(diethylamino)ethylcarbamothioylhydrazinylidene]pentan-3-ylideneamino]thiourea has a molecular weight of 444.72 g/mol, XLogP of 1.74, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-[2-[2-(diethylamino)ethylcarbamothioylhydrazinylidene]pentan-3-ylideneamino]thiourea is sourced from PubChem (CID 6811950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).