1-propyl-3-[(E)-[(5Z)-5-(propylcarbamothioylhydrazinylidene)hexan-2-ylidene]amino]thiourea

C14H28N6S2 — CID 6088948

IUPAC1-propyl-3-[(E)-[(5Z)-5-(propylcarbamothioylhydrazinylidene)hexan-2-ylidene]amino]thiourea
SMILESCCCNC(=S)N/N=C(/C)CC/C(C)=N/NC(=S)NCCC
InChIInChI=1S/C14H28N6S2/c1-5-9-15-13(21)19-17-11(3)7-8-12(4)18-20-14(22)16-10-6-2/h5-10H2,1-4H3,(H2,15,19,21)(H2,16,20,22)/b17-11-,18-12+
InChIKeyDHPQPCVUGDHJLL-MJZABRMRSA-N
MW344.55 g/mol
LogP2.27
Rot. Bonds9

About 1-propyl-3-[(E)-[(5Z)-5-(propylcarbamothioylhydrazinylidene)hexan-2-ylidene]amino]thiourea

1-propyl-3-[(E)-[(5Z)-5-(propylcarbamothioylhydrazinylidene)hexan-2-ylidene]amino]thiourea (PubChem CID 6088948) has the molecular formula C14H28N6S2 and a molecular weight of 344.55 g/mol. Its IUPAC name is 1-propyl-3-[(E)-[(5Z)-5-(propylcarbamothioylhydrazinylidene)hexan-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-propyl-3-[(E)-[(5Z)-5-(propylcarbamothioylhydrazinylidene)hexan-2-ylidene]amino]thiourea
PubChem CID6088948
Molecular FormulaC14H28N6S2
Molecular Weight344.55 g/mol
Exact Mass344.18
IUPAC Name1-propyl-3-[(E)-[(5Z)-5-(propylcarbamothioylhydrazinylidene)hexan-2-ylidene]amino]thiourea
SMILESCCCNC(=S)N/N=C(/C)CC/C(C)=N/NC(=S)NCCC
InChIInChI=1S/C14H28N6S2/c1-5-9-15-13(21)19-17-11(3)7-8-12(4)18-20-14(22)16-10-6-2/h5-10H2,1-4H3,(H2,15,19,21)(H2,16,20,22)/b17-11-,18-12+
InChIKeyDHPQPCVUGDHJLL-MJZABRMRSA-N
XLogP2.27
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.55
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-[(E)-[(5Z)-5-(propylcarbamothioylhydrazinylidene)hexan-2-ylidene]amino]thiourea?
The IUPAC name of 1-propyl-3-[(E)-[(5Z)-5-(propylcarbamothioylhydrazinylidene)hexan-2-ylidene]amino]thiourea (CID 6088948) is 1-propyl-3-[(E)-[(5Z)-5-(propylcarbamothioylhydrazinylidene)hexan-2-ylidene]amino]thiourea.
What is the SMILES notation for 1-propyl-3-[(E)-[(5Z)-5-(propylcarbamothioylhydrazinylidene)hexan-2-ylidene]amino]thiourea?
The canonical SMILES for 1-propyl-3-[(E)-[(5Z)-5-(propylcarbamothioylhydrazinylidene)hexan-2-ylidene]amino]thiourea is CCCNC(=S)N/N=C(/C)CC/C(C)=N/NC(=S)NCCC.
What is the InChIKey of 1-propyl-3-[(E)-[(5Z)-5-(propylcarbamothioylhydrazinylidene)hexan-2-ylidene]amino]thiourea?
The InChIKey is DHPQPCVUGDHJLL-MJZABRMRSA-N. The full InChI is InChI=1S/C14H28N6S2/c1-5-9-15-13(21)19-17-11(3)7-8-12(4)18-20-14(22)16-10-6-2/h5-10H2,1-4H3,(H2,15,19,21)(H2,16,20,22)/b17-11-,18-12+.
What are the key properties of 1-propyl-3-[(E)-[(5Z)-5-(propylcarbamothioylhydrazinylidene)hexan-2-ylidene]amino]thiourea?
1-propyl-3-[(E)-[(5Z)-5-(propylcarbamothioylhydrazinylidene)hexan-2-ylidene]amino]thiourea has a molecular weight of 344.55 g/mol, XLogP of 2.27, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-[(E)-[(5Z)-5-(propylcarbamothioylhydrazinylidene)hexan-2-ylidene]amino]thiourea is sourced from PubChem (CID 6088948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).