1-(3-chlorophenyl)-3-(cycloheptylideneamino)thiourea

C14H18ClN3S — CID 2798887

IUPAC1-(3-chlorophenyl)-3-(cycloheptylideneamino)thiourea
SMILESS=C(NN=C1CCCCCC1)Nc1cccc(Cl)c1
InChIInChI=1S/C14H18ClN3S/c15-11-6-5-9-13(10-11)16-14(19)18-17-12-7-3-1-2-4-8-12/h5-6,9-10H,1-4,7-8H2,(H2,16,18,19)
InChIKeyIBELGDWNRHSYME-UHFFFAOYSA-N
MW295.84 g/mol
LogP4.34
Rot. Bonds2

About 1-(3-chlorophenyl)-3-(cycloheptylideneamino)thiourea

1-(3-chlorophenyl)-3-(cycloheptylideneamino)thiourea (PubChem CID 2798887) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(cycloheptylideneamino)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(cycloheptylideneamino)thiourea
PubChem CID2798887
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC Name1-(3-chlorophenyl)-3-(cycloheptylideneamino)thiourea
SMILESS=C(NN=C1CCCCCC1)Nc1cccc(Cl)c1
InChIInChI=1S/C14H18ClN3S/c15-11-6-5-9-13(10-11)16-14(19)18-17-12-7-3-1-2-4-8-12/h5-6,9-10H,1-4,7-8H2,(H2,16,18,19)
InChIKeyIBELGDWNRHSYME-UHFFFAOYSA-N
XLogP4.34
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(3-chlorophenyl)-3-(cycloheptylideneamino)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(cycloheptylideneamino)thiourea (CID 2798887) is 1-(3-chlorophenyl)-3-(cycloheptylideneamino)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(cycloheptylideneamino)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(cycloheptylideneamino)thiourea is S=C(NN=C1CCCCCC1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(cycloheptylideneamino)thiourea?
The InChIKey is IBELGDWNRHSYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c15-11-6-5-9-13(10-11)16-14(19)18-17-12-7-3-1-2-4-8-12/h5-6,9-10H,1-4,7-8H2,(H2,16,18,19).
What are the key properties of 1-(3-chlorophenyl)-3-(cycloheptylideneamino)thiourea?
1-(3-chlorophenyl)-3-(cycloheptylideneamino)thiourea has a molecular weight of 295.84 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(cycloheptylideneamino)thiourea is sourced from PubChem (CID 2798887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).