1-benzyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea

C15H20N6S3 — CID 88725276

IUPAC1-benzyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea
SMILESNC(N)=Nc1nc(CSCCNC(=S)NCc2ccccc2)cs1
InChIInChI=1S/C15H20N6S3/c16-13(17)21-15-20-12(10-24-15)9-23-7-6-18-14(22)19-8-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,18,19,22)(H4,16,17,20,21)
InChIKeyUQPIRRBSBRESEG-UHFFFAOYSA-N
MW380.57 g/mol
LogP1.95
Rot. Bonds8

About 1-benzyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea

1-benzyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea (PubChem CID 88725276) has the molecular formula C15H20N6S3 and a molecular weight of 380.57 g/mol. Its IUPAC name is 1-benzyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea
PubChem CID88725276
Molecular FormulaC15H20N6S3
Molecular Weight380.57 g/mol
Exact Mass380.09
IUPAC Name1-benzyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea
SMILESNC(N)=Nc1nc(CSCCNC(=S)NCc2ccccc2)cs1
InChIInChI=1S/C15H20N6S3/c16-13(17)21-15-20-12(10-24-15)9-23-7-6-18-14(22)19-8-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,18,19,22)(H4,16,17,20,21)
InChIKeyUQPIRRBSBRESEG-UHFFFAOYSA-N
XLogP1.95
TPSA101.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.57
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea?
The IUPAC name of 1-benzyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea (CID 88725276) is 1-benzyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea?
The canonical SMILES for 1-benzyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea is NC(N)=Nc1nc(CSCCNC(=S)NCc2ccccc2)cs1.
What is the InChIKey of 1-benzyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea?
The InChIKey is UQPIRRBSBRESEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6S3/c16-13(17)21-15-20-12(10-24-15)9-23-7-6-18-14(22)19-8-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,18,19,22)(H4,16,17,20,21).
What are the key properties of 1-benzyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea?
1-benzyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea has a molecular weight of 380.57 g/mol, XLogP of 1.95, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea is sourced from PubChem (CID 88725276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).