1-amino-3-[2-(aminocarbamothioylamino)ethyl]thiourea

C4H12N6S2 — CID 3005301

IUPAC1-amino-3-[2-(aminocarbamothioylamino)ethyl]thiourea
SMILESNNC(=S)NCCNC(=S)NN
InChIInChI=1S/C4H12N6S2/c5-9-3(11)7-1-2-8-4(12)10-6/h1-2,5-6H2,(H2,7,9,11)(H2,8,10,12)
InChIKeyOCODKEGXDNJQND-UHFFFAOYSA-N
MW208.32 g/mol
LogP-2.34
Rot. Bonds3

About 1-amino-3-[2-(aminocarbamothioylamino)ethyl]thiourea

1-amino-3-[2-(aminocarbamothioylamino)ethyl]thiourea (PubChem CID 3005301) has the molecular formula C4H12N6S2 and a molecular weight of 208.32 g/mol. Its IUPAC name is 1-amino-3-[2-(aminocarbamothioylamino)ethyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[2-(aminocarbamothioylamino)ethyl]thiourea
PubChem CID3005301
Molecular FormulaC4H12N6S2
Molecular Weight208.32 g/mol
Exact Mass208.06
IUPAC Name1-amino-3-[2-(aminocarbamothioylamino)ethyl]thiourea
SMILESNNC(=S)NCCNC(=S)NN
InChIInChI=1S/C4H12N6S2/c5-9-3(11)7-1-2-8-4(12)10-6/h1-2,5-6H2,(H2,7,9,11)(H2,8,10,12)
InChIKeyOCODKEGXDNJQND-UHFFFAOYSA-N
XLogP-2.34
TPSA100.16 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500208.32
LogP ≤ 5-2.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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

4-Ethyl-3-thiosemicarbazide
CID 1551780
1-Ethyl-3-(ethylcarbamothioylamino)thiourea
CID 3500055
1-Amino-3-(ethylcarbamothioylamino)thiourea
CID 130721573
N-Ethyl-2,2-dimethylhydrazine-1-carbothioamide
CID 4253634
4-[2-Diethylaminoethyl]thiosemicarbazide
CID 5368036
N-butylhydrazine-1,2-dicarbothioamide
CID 12421602
Hydrazinecarbothioamide, N-[2-(dimethylamino)ethyl]-
CID 10352005
1-(Carbamothioylamino)-3-propylthiourea
CID 14566157
1-Ethyl-3-(methylamino)thiourea
CID 15685569
1-(Carbamothioylamino)-3-propan-2-ylthiourea
CID 20226480
1-Amino-1-(2-aminoethyl)thiourea
CID 20346883
1-Ethyl-3-(ethylamino)thiourea
CID 20526150

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(aminocarbamothioylamino)ethyl]thiourea?
The IUPAC name of 1-amino-3-[2-(aminocarbamothioylamino)ethyl]thiourea (CID 3005301) is 1-amino-3-[2-(aminocarbamothioylamino)ethyl]thiourea.
What is the SMILES notation for 1-amino-3-[2-(aminocarbamothioylamino)ethyl]thiourea?
The canonical SMILES for 1-amino-3-[2-(aminocarbamothioylamino)ethyl]thiourea is NNC(=S)NCCNC(=S)NN.
What is the InChIKey of 1-amino-3-[2-(aminocarbamothioylamino)ethyl]thiourea?
The InChIKey is OCODKEGXDNJQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N6S2/c5-9-3(11)7-1-2-8-4(12)10-6/h1-2,5-6H2,(H2,7,9,11)(H2,8,10,12).
What are the key properties of 1-amino-3-[2-(aminocarbamothioylamino)ethyl]thiourea?
1-amino-3-[2-(aminocarbamothioylamino)ethyl]thiourea has a molecular weight of 208.32 g/mol, XLogP of -2.34, 3 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(aminocarbamothioylamino)ethyl]thiourea is sourced from PubChem (CID 3005301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).