1-butyl-3-(cycloheptylideneamino)thiourea

C12H23N3S — CID 7933774

IUPAC1-butyl-3-(cycloheptylideneamino)thiourea
SMILESCCCCNC(=S)NN=C1CCCCCC1
InChIInChI=1S/C12H23N3S/c1-2-3-10-13-12(16)15-14-11-8-6-4-5-7-9-11/h2-10H2,1H3,(H2,13,15,16)
InChIKeyNYNRINDXKIGPJI-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.96
Rot. Bonds4

About 1-butyl-3-(cycloheptylideneamino)thiourea

1-butyl-3-(cycloheptylideneamino)thiourea (PubChem CID 7933774) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 1-butyl-3-(cycloheptylideneamino)thiourea.

Molecular Properties

Compound Name1-butyl-3-(cycloheptylideneamino)thiourea
PubChem CID7933774
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name1-butyl-3-(cycloheptylideneamino)thiourea
SMILESCCCCNC(=S)NN=C1CCCCCC1
InChIInChI=1S/C12H23N3S/c1-2-3-10-13-12(16)15-14-11-8-6-4-5-7-9-11/h2-10H2,1H3,(H2,13,15,16)
InChIKeyNYNRINDXKIGPJI-UHFFFAOYSA-N
XLogP2.96
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(cycloheptylideneamino)thiourea?
The IUPAC name of 1-butyl-3-(cycloheptylideneamino)thiourea (CID 7933774) is 1-butyl-3-(cycloheptylideneamino)thiourea.
What is the SMILES notation for 1-butyl-3-(cycloheptylideneamino)thiourea?
The canonical SMILES for 1-butyl-3-(cycloheptylideneamino)thiourea is CCCCNC(=S)NN=C1CCCCCC1.
What is the InChIKey of 1-butyl-3-(cycloheptylideneamino)thiourea?
The InChIKey is NYNRINDXKIGPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-2-3-10-13-12(16)15-14-11-8-6-4-5-7-9-11/h2-10H2,1H3,(H2,13,15,16).
What are the key properties of 1-butyl-3-(cycloheptylideneamino)thiourea?
1-butyl-3-(cycloheptylideneamino)thiourea has a molecular weight of 241.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(cycloheptylideneamino)thiourea is sourced from PubChem (CID 7933774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).