1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea;hydron

C12H23N6S2+ — CID 88785975

IUPAC1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea;hydron
SMILESCNC(=S)NCCCC(C)Cc1csc(N=C(N)N)n1.[H+]
InChIInChI=1S/C12H22N6S2/c1-8(4-3-5-16-11(19)15-2)6-9-7-20-12(17-9)18-10(13)14/h7-8H,3-6H2,1-2H3,(H2,15,16,19)(H4,13,14,17,18)/p+1
InChIKeyMDSMKSTVSXBQBJ-UHFFFAOYSA-O
MW315.49 g/mol
LogP1.21
Rot. Bonds7

About 1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea;hydron

1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea;hydron (PubChem CID 88785975) has the molecular formula C12H23N6S2+ and a molecular weight of 315.49 g/mol. Its IUPAC name is 1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea;hydron.

Molecular Properties

Compound Name1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea;hydron
PubChem CID88785975
Molecular FormulaC12H23N6S2+
Molecular Weight315.49 g/mol
Exact Mass315.14
IUPAC Name1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea;hydron
SMILESCNC(=S)NCCCC(C)Cc1csc(N=C(N)N)n1.[H+]
InChIInChI=1S/C12H22N6S2/c1-8(4-3-5-16-11(19)15-2)6-9-7-20-12(17-9)18-10(13)14/h7-8H,3-6H2,1-2H3,(H2,15,16,19)(H4,13,14,17,18)/p+1
InChIKeyMDSMKSTVSXBQBJ-UHFFFAOYSA-O
XLogP1.21
TPSA101.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.49
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea;hydron with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea;hydron?
The IUPAC name of 1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea;hydron (CID 88785975) is 1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea;hydron.
What is the SMILES notation for 1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea;hydron?
The canonical SMILES for 1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea;hydron is CNC(=S)NCCCC(C)Cc1csc(N=C(N)N)n1.[H+].
What is the InChIKey of 1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea;hydron?
The InChIKey is MDSMKSTVSXBQBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N6S2/c1-8(4-3-5-16-11(19)15-2)6-9-7-20-12(17-9)18-10(13)14/h7-8H,3-6H2,1-2H3,(H2,15,16,19)(H4,13,14,17,18)/p+1.
What are the key properties of 1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea;hydron?
1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea;hydron has a molecular weight of 315.49 g/mol, XLogP of 1.21, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-methylpentyl]-3-methylthiourea;hydron is sourced from PubChem (CID 88785975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).