1-[(E)-(3-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea

C18H24ClN3S — CID 90670644

IUPAC1-[(E)-(3-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
SMILESCC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H24ClN3S/c1-13-7-9-15(10-8-13)18(2,3)21-17(23)22-20-12-14-5-4-6-16(19)11-14/h4-7,11-12,15H,8-10H2,1-3H3,(H2,21,22,23)/b20-12+/t15-/m0/s1
InChIKeyPNQKADMSBJCRMB-SLDJAQPHSA-N
MW349.93 g/mol
LogP4.66
Rot. Bonds4

About 1-[(E)-(3-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea

1-[(E)-(3-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea (PubChem CID 90670644) has the molecular formula C18H24ClN3S and a molecular weight of 349.93 g/mol. Its IUPAC name is 1-[(E)-(3-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(E)-(3-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
PubChem CID90670644
Molecular FormulaC18H24ClN3S
Molecular Weight349.93 g/mol
Exact Mass349.14
IUPAC Name1-[(E)-(3-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
SMILESCC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H24ClN3S/c1-13-7-9-15(10-8-13)18(2,3)21-17(23)22-20-12-14-5-4-6-16(19)11-14/h4-7,11-12,15H,8-10H2,1-3H3,(H2,21,22,23)/b20-12+/t15-/m0/s1
InChIKeyPNQKADMSBJCRMB-SLDJAQPHSA-N
XLogP4.66
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.93
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(E)-(3-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
The IUPAC name of 1-[(E)-(3-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea (CID 90670644) is 1-[(E)-(3-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea.
What is the SMILES notation for 1-[(E)-(3-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
The canonical SMILES for 1-[(E)-(3-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea is CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[(E)-(3-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
The InChIKey is PNQKADMSBJCRMB-SLDJAQPHSA-N. The full InChI is InChI=1S/C18H24ClN3S/c1-13-7-9-15(10-8-13)18(2,3)21-17(23)22-20-12-14-5-4-6-16(19)11-14/h4-7,11-12,15H,8-10H2,1-3H3,(H2,21,22,23)/b20-12+/t15-/m0/s1.
What are the key properties of 1-[(E)-(3-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
1-[(E)-(3-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea has a molecular weight of 349.93 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-chlorophenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea is sourced from PubChem (CID 90670644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).