1-(2-chloroprop-2-enyl)-1-(4-methoxyphenyl)thiourea

C11H13ClN2OS — CID 15279831

IUPAC1-(2-chloroprop-2-enyl)-1-(4-methoxyphenyl)thiourea
SMILESC=C(Cl)CN(C(N)=S)c1ccc(OC)cc1
InChIInChI=1S/C11H13ClN2OS/c1-8(12)7-14(11(13)16)9-3-5-10(15-2)6-4-9/h3-6H,1,7H2,2H3,(H2,13,16)
InChIKeyIRDVTEMCKBTSDY-UHFFFAOYSA-N
MW256.76 g/mol
LogP2.50
Rot. Bonds4

About 1-(2-chloroprop-2-enyl)-1-(4-methoxyphenyl)thiourea

1-(2-chloroprop-2-enyl)-1-(4-methoxyphenyl)thiourea (PubChem CID 15279831) has the molecular formula C11H13ClN2OS and a molecular weight of 256.76 g/mol. Its IUPAC name is 1-(2-chloroprop-2-enyl)-1-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-chloroprop-2-enyl)-1-(4-methoxyphenyl)thiourea
PubChem CID15279831
Molecular FormulaC11H13ClN2OS
Molecular Weight256.76 g/mol
Exact Mass256.04
IUPAC Name1-(2-chloroprop-2-enyl)-1-(4-methoxyphenyl)thiourea
SMILESC=C(Cl)CN(C(N)=S)c1ccc(OC)cc1
InChIInChI=1S/C11H13ClN2OS/c1-8(12)7-14(11(13)16)9-3-5-10(15-2)6-4-9/h3-6H,1,7H2,2H3,(H2,13,16)
InChIKeyIRDVTEMCKBTSDY-UHFFFAOYSA-N
XLogP2.50
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopropylmethyl)-1-(4-methoxyphenyl)thiourea
CID 54541178
3-(N-carbamothioyl-4-methoxyanilino)propanoic acid
CID 119090131
3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide
CID 102666205
2-[N-(2,2-dimethylpropanoyl)-4-methoxyanilino]acetic acid
CID 28765944
2-(4-methoxy-N-methylanilino)prop-2-enamide
CID 175949684
N-(2,2-difluoro-1-trimethylsilylethenyl)-4-methoxy-N-(2-methylprop-2-enyl)aniline
CID 101271042
2-(N-acetyl-4-methoxyanilino)-N-(3,5-dichlorophenyl)acetamide
CID 113173660
2-chloro-N-ethyl-N-(4-methoxyphenyl)acetamide
CID 53416981
ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate
CID 46398234
4-methoxy-N,N-bis(methoxymethyl)aniline
CID 89468483
1-(2-chloroprop-2-enoxymethyl)-4-methoxybenzene
CID 10798623
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroprop-2-enyl)-1-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-(2-chloroprop-2-enyl)-1-(4-methoxyphenyl)thiourea (CID 15279831) is 1-(2-chloroprop-2-enyl)-1-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-chloroprop-2-enyl)-1-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-(2-chloroprop-2-enyl)-1-(4-methoxyphenyl)thiourea is C=C(Cl)CN(C(N)=S)c1ccc(OC)cc1.
What is the InChIKey of 1-(2-chloroprop-2-enyl)-1-(4-methoxyphenyl)thiourea?
The InChIKey is IRDVTEMCKBTSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2OS/c1-8(12)7-14(11(13)16)9-3-5-10(15-2)6-4-9/h3-6H,1,7H2,2H3,(H2,13,16).
What are the key properties of 1-(2-chloroprop-2-enyl)-1-(4-methoxyphenyl)thiourea?
1-(2-chloroprop-2-enyl)-1-(4-methoxyphenyl)thiourea has a molecular weight of 256.76 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroprop-2-enyl)-1-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 15279831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).