1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea

C12H18N4S — CID 3005785

IUPAC1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea
SMILESCCCCNC(=S)NN=Cc1cccc(C)n1
InChIInChI=1S/C12H18N4S/c1-3-4-8-13-12(17)16-14-9-11-7-5-6-10(2)15-11/h5-7,9H,3-4,8H2,1-2H3,(H2,13,16,17)
InChIKeyZIBHAWZAOBJNEG-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.99
Rot. Bonds5

About 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea

1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea (PubChem CID 3005785) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea
PubChem CID3005785
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea
SMILESCCCCNC(=S)NN=Cc1cccc(C)n1
InChIInChI=1S/C12H18N4S/c1-3-4-8-13-12(17)16-14-9-11-7-5-6-10(2)15-11/h5-7,9H,3-4,8H2,1-2H3,(H2,13,16,17)
InChIKeyZIBHAWZAOBJNEG-UHFFFAOYSA-N
XLogP1.99
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea with MolForge

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

Launch Full Analysis

Related Compounds

copper 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea
CID 50911193
1-butyl-3-(pyridin-2-ylmethylideneamino)thiourea;dichlorocopper
CID 3005763
3-[(6-methyl-2-pyridinyl)methylideneamino]-1,1-dipropylthiourea
CID 3005700
N-[(6-methyl-2-pyridinyl)methylideneamino]butanamide
CID 86152430
[(6-methyl-2-pyridinyl)methylideneamino]thiourea
CID 5042042
N,N'-bis[(Z)-(6-methyl-2-pyridinyl)methylideneamino]butanediamide
CID 6371795
bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate);zinc
CID 50918126
copper;bis(methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate)
CID 50919597
copper;methyl N-[(6-methyl-2-pyridinyl)methylideneamino]carbamodithioate
CID 175779142
1-butyl-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 3752376
1-butyl-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
CID 4537593
1-[(4-bromophenyl)methylideneamino]-3-butylthiourea
CID 5149307

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea?
The IUPAC name of 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea (CID 3005785) is 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea.
What is the SMILES notation for 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea?
The canonical SMILES for 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea is CCCCNC(=S)NN=Cc1cccc(C)n1.
What is the InChIKey of 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea?
The InChIKey is ZIBHAWZAOBJNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-3-4-8-13-12(17)16-14-9-11-7-5-6-10(2)15-11/h5-7,9H,3-4,8H2,1-2H3,(H2,13,16,17).
What are the key properties of 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea?
1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea has a molecular weight of 250.37 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(6-methyl-2-pyridinyl)methylideneamino]thiourea is sourced from PubChem (CID 3005785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).