1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentyl]-3-methylthiourea

C11H20N6S2 — CID 88787064

IUPAC1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentyl]-3-methylthiourea
SMILESCNC(=S)NCCCC(C)c1csc(N=C(N)N)n1
InChIInChI=1S/C11H20N6S2/c1-7(4-3-5-15-10(18)14-2)8-6-19-11(16-8)17-9(12)13/h6-7H,3-5H2,1-2H3,(H2,14,15,18)(H4,12,13,16,17)
InChIKeyJIFIXAYMAPTILY-UHFFFAOYSA-N
MW300.46 g/mol
LogP1.03
Rot. Bonds6

About 1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentyl]-3-methylthiourea

1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentyl]-3-methylthiourea (PubChem CID 88787064) has the molecular formula C11H20N6S2 and a molecular weight of 300.46 g/mol. Its IUPAC name is 1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentyl]-3-methylthiourea
PubChem CID88787064
Molecular FormulaC11H20N6S2
Molecular Weight300.46 g/mol
Exact Mass300.12
IUPAC Name1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentyl]-3-methylthiourea
SMILESCNC(=S)NCCCC(C)c1csc(N=C(N)N)n1
InChIInChI=1S/C11H20N6S2/c1-7(4-3-5-15-10(18)14-2)8-6-19-11(16-8)17-9(12)13/h6-7H,3-5H2,1-2H3,(H2,14,15,18)(H4,12,13,16,17)
InChIKeyJIFIXAYMAPTILY-UHFFFAOYSA-N
XLogP1.03
TPSA101.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.46
LogP ≤ 51.03
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-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentyl]-3-methylthiourea 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-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentyl]-3-methylthiourea?
The IUPAC name of 1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentyl]-3-methylthiourea (CID 88787064) is 1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentyl]-3-methylthiourea.
What is the SMILES notation for 1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentyl]-3-methylthiourea?
The canonical SMILES for 1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentyl]-3-methylthiourea is CNC(=S)NCCCC(C)c1csc(N=C(N)N)n1.
What is the InChIKey of 1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentyl]-3-methylthiourea?
The InChIKey is JIFIXAYMAPTILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6S2/c1-7(4-3-5-15-10(18)14-2)8-6-19-11(16-8)17-9(12)13/h6-7H,3-5H2,1-2H3,(H2,14,15,18)(H4,12,13,16,17).
What are the key properties of 1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentyl]-3-methylthiourea?
1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentyl]-3-methylthiourea has a molecular weight of 300.46 g/mol, XLogP of 1.03, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pentyl]-3-methylthiourea is sourced from PubChem (CID 88787064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).