1-cyclopropyl-3-[1-(5-fluoro-2-methoxyphenyl)ethyl]thiourea

C13H17FN2OS — CID 75415350

IUPAC1-cyclopropyl-3-[1-(5-fluoro-2-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(F)cc1C(C)NC(=S)NC1CC1
InChIInChI=1S/C13H17FN2OS/c1-8(15-13(18)16-10-4-5-10)11-7-9(14)3-6-12(11)17-2/h3,6-8,10H,4-5H2,1-2H3,(H2,15,16,18)
InChIKeyAJWDVDUSYMLQSN-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.52
Rot. Bonds4

About 1-cyclopropyl-3-[1-(5-fluoro-2-methoxyphenyl)ethyl]thiourea

1-cyclopropyl-3-[1-(5-fluoro-2-methoxyphenyl)ethyl]thiourea (PubChem CID 75415350) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-cyclopropyl-3-[1-(5-fluoro-2-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[1-(5-fluoro-2-methoxyphenyl)ethyl]thiourea
PubChem CID75415350
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name1-cyclopropyl-3-[1-(5-fluoro-2-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(F)cc1C(C)NC(=S)NC1CC1
InChIInChI=1S/C13H17FN2OS/c1-8(15-13(18)16-10-4-5-10)11-7-9(14)3-6-12(11)17-2/h3,6-8,10H,4-5H2,1-2H3,(H2,15,16,18)
InChIKeyAJWDVDUSYMLQSN-UHFFFAOYSA-N
XLogP2.52
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.52
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

1-cyclopropyl-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea
CID 8678369
1-[1-(cyclopentylmethyl)piperidin-4-yl]-3-[1-(5-fluoro-2-methoxyphenyl)ethyl]urea
CID 51127813
2-chloro-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]acetamide
CID 43701037
(2R)-2-amino-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119292617
2-(cyclopropylamino)-1-(5-fluoro-2-methoxyphenyl)ethanol
CID 79017552
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-1-propan-2-ylpiperidin-4-amine
CID 43728666
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3,3-dimethylcyclopentan-1-amine
CID 80704998
2-amino-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119729459
(2S)-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119292618
2-bromo-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-3-methylbutanamide
CID 43701042
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]benzamide
CID 60794723
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119292600

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[1-(5-fluoro-2-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[1-(5-fluoro-2-methoxyphenyl)ethyl]thiourea (CID 75415350) is 1-cyclopropyl-3-[1-(5-fluoro-2-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[1-(5-fluoro-2-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[1-(5-fluoro-2-methoxyphenyl)ethyl]thiourea is COc1ccc(F)cc1C(C)NC(=S)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[1-(5-fluoro-2-methoxyphenyl)ethyl]thiourea?
The InChIKey is AJWDVDUSYMLQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-8(15-13(18)16-10-4-5-10)11-7-9(14)3-6-12(11)17-2/h3,6-8,10H,4-5H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-cyclopropyl-3-[1-(5-fluoro-2-methoxyphenyl)ethyl]thiourea?
1-cyclopropyl-3-[1-(5-fluoro-2-methoxyphenyl)ethyl]thiourea has a molecular weight of 268.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[1-(5-fluoro-2-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 75415350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).