1-cyclopropyl-3-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]thiourea

C18H18F2N2OS — CID 9282980

IUPAC1-cyclopropyl-3-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]thiourea
SMILESFC(F)Oc1ccc([C@@H](NC(=S)NC2CC2)c2ccccc2)cc1
InChIInChI=1S/C18H18F2N2OS/c19-17(20)23-15-10-6-13(7-11-15)16(12-4-2-1-3-5-12)22-18(24)21-14-8-9-14/h1-7,10-11,14,16-17H,8-9H2,(H2,21,22,24)/t16-/m0/s1
InChIKeyCWXDHGYGFYEBRO-INIZCTEOSA-N
MW348.42 g/mol
LogP4.00
Rot. Bonds6

About 1-cyclopropyl-3-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]thiourea

1-cyclopropyl-3-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]thiourea (PubChem CID 9282980) has the molecular formula C18H18F2N2OS and a molecular weight of 348.42 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]thiourea
PubChem CID9282980
Molecular FormulaC18H18F2N2OS
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name1-cyclopropyl-3-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]thiourea
SMILESFC(F)Oc1ccc([C@@H](NC(=S)NC2CC2)c2ccccc2)cc1
InChIInChI=1S/C18H18F2N2OS/c19-17(20)23-15-10-6-13(7-11-15)16(12-4-2-1-3-5-12)22-18(24)21-14-8-9-14/h1-7,10-11,14,16-17H,8-9H2,(H2,21,22,24)/t16-/m0/s1
InChIKeyCWXDHGYGFYEBRO-INIZCTEOSA-N
XLogP4.00
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-cyclopropyl-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]propanamide
CID 8830559
[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] cyclobutanecarboxylate
CID 9202083
2-cyclopentylsulfanyl-N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]acetamide
CID 9342283
N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 8558326
N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8558327
1-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 8557491
[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] 2-methoxyacetate
CID 9230220
1-cyclohexyl-3-[2-[4-(difluoromethoxy)phenyl]ethyl]thiourea
CID 9283611
1-cyclopropyl-3-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea
CID 9283733
N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-5-methylthiophene-2-carboxamide
CID 16561484
N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(4-methylphenoxy)acetamide
CID 9012238
[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] propanoate
CID 9015107

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]thiourea (CID 9282980) is 1-cyclopropyl-3-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]thiourea is FC(F)Oc1ccc([C@@H](NC(=S)NC2CC2)c2ccccc2)cc1.
What is the InChIKey of 1-cyclopropyl-3-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]thiourea?
The InChIKey is CWXDHGYGFYEBRO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18F2N2OS/c19-17(20)23-15-10-6-13(7-11-15)16(12-4-2-1-3-5-12)22-18(24)21-14-8-9-14/h1-7,10-11,14,16-17H,8-9H2,(H2,21,22,24)/t16-/m0/s1.
What are the key properties of 1-cyclopropyl-3-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]thiourea?
1-cyclopropyl-3-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]thiourea has a molecular weight of 348.42 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]thiourea is sourced from PubChem (CID 9282980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).