[(3-chloro-1-phenylpropylidene)amino]thiourea

C10H12ClN3S — CID 174499987

IUPAC[(3-chloro-1-phenylpropylidene)amino]thiourea
SMILESNC(=S)NN=C(CCCl)c1ccccc1
InChIInChI=1S/C10H12ClN3S/c11-7-6-9(13-14-10(12)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,12,14,15)
InChIKeyBDTDPULYQFCHBS-UHFFFAOYSA-N
MW241.75 g/mol
LogP1.85
Rot. Bonds4

About [(3-chloro-1-phenylpropylidene)amino]thiourea

[(3-chloro-1-phenylpropylidene)amino]thiourea (PubChem CID 174499987) has the molecular formula C10H12ClN3S and a molecular weight of 241.75 g/mol. Its IUPAC name is [(3-chloro-1-phenylpropylidene)amino]thiourea.

Molecular Properties

Compound Name[(3-chloro-1-phenylpropylidene)amino]thiourea
PubChem CID174499987
Molecular FormulaC10H12ClN3S
Molecular Weight241.75 g/mol
Exact Mass241.04
IUPAC Name[(3-chloro-1-phenylpropylidene)amino]thiourea
SMILESNC(=S)NN=C(CCCl)c1ccccc1
InChIInChI=1S/C10H12ClN3S/c11-7-6-9(13-14-10(12)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,12,14,15)
InChIKeyBDTDPULYQFCHBS-UHFFFAOYSA-N
XLogP1.85
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.75
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 [(3-chloro-1-phenylpropylidene)amino]thiourea?
The IUPAC name of [(3-chloro-1-phenylpropylidene)amino]thiourea (CID 174499987) is [(3-chloro-1-phenylpropylidene)amino]thiourea.
What is the SMILES notation for [(3-chloro-1-phenylpropylidene)amino]thiourea?
The canonical SMILES for [(3-chloro-1-phenylpropylidene)amino]thiourea is NC(=S)NN=C(CCCl)c1ccccc1.
What is the InChIKey of [(3-chloro-1-phenylpropylidene)amino]thiourea?
The InChIKey is BDTDPULYQFCHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3S/c11-7-6-9(13-14-10(12)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,12,14,15).
What are the key properties of [(3-chloro-1-phenylpropylidene)amino]thiourea?
[(3-chloro-1-phenylpropylidene)amino]thiourea has a molecular weight of 241.75 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chloro-1-phenylpropylidene)amino]thiourea is sourced from PubChem (CID 174499987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).