1-[[2-[1-(3-bromophenyl)cyclobutyl]acetyl]amino]-3-methylthiourea

C14H18BrN3OS — CID 139349820

IUPAC1-[[2-[1-(3-bromophenyl)cyclobutyl]acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CC1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C14H18BrN3OS/c1-16-13(20)18-17-12(19)9-14(6-3-7-14)10-4-2-5-11(15)8-10/h2,4-5,8H,3,6-7,9H2,1H3,(H,17,19)(H2,16,18,20)
InChIKeyFCAFNLJXIXHCGI-UHFFFAOYSA-N
MW356.29 g/mol
LogP2.39
Rot. Bonds3

About 1-[[2-[1-(3-bromophenyl)cyclobutyl]acetyl]amino]-3-methylthiourea

1-[[2-[1-(3-bromophenyl)cyclobutyl]acetyl]amino]-3-methylthiourea (PubChem CID 139349820) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is 1-[[2-[1-(3-bromophenyl)cyclobutyl]acetyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[2-[1-(3-bromophenyl)cyclobutyl]acetyl]amino]-3-methylthiourea
PubChem CID139349820
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC Name1-[[2-[1-(3-bromophenyl)cyclobutyl]acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CC1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C14H18BrN3OS/c1-16-13(20)18-17-12(19)9-14(6-3-7-14)10-4-2-5-11(15)8-10/h2,4-5,8H,3,6-7,9H2,1H3,(H,17,19)(H2,16,18,20)
InChIKeyFCAFNLJXIXHCGI-UHFFFAOYSA-N
XLogP2.39
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-bromophenyl)cyclopentyl]acetic acid
CID 68971554
1-[[3-(3-bromophenyl)-3-phenylpropanoyl]amino]-3-methylthiourea
CID 166078844
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(cyclopropylmethylamino)acetamide
CID 119744818
1-[1-(3-bromophenyl)cycloheptyl]-N-methylmethanamine
CID 63512242
N-[[1-(3-bromophenyl)cyclobutyl]methyl]piperidine-3-carboxamide
CID 119301112
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119744821
2-(4-aminophenyl)-N-[[1-(3-bromophenyl)cyclobutyl]methyl]acetamide;hydrochloride
CID 119744805
O-[[1-(3-bromophenyl)cyclopentyl]methyl]hydroxylamine
CID 83693924
2-[3-(3-bromophenyl)oxetan-3-yl]acetohydrazide
CID 155597064
2-[1-(3-bromophenyl)-3,3-difluorocyclobutyl]acetohydrazide
CID 139350236
methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
CID 75487937
1-bromo-3-[1-(ethylsulfanylmethyl)cyclobutyl]benzene
CID 115052251

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[1-(3-bromophenyl)cyclobutyl]acetyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[2-[1-(3-bromophenyl)cyclobutyl]acetyl]amino]-3-methylthiourea (CID 139349820) is 1-[[2-[1-(3-bromophenyl)cyclobutyl]acetyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[2-[1-(3-bromophenyl)cyclobutyl]acetyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[2-[1-(3-bromophenyl)cyclobutyl]acetyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)CC1(c2cccc(Br)c2)CCC1.
What is the InChIKey of 1-[[2-[1-(3-bromophenyl)cyclobutyl]acetyl]amino]-3-methylthiourea?
The InChIKey is FCAFNLJXIXHCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c1-16-13(20)18-17-12(19)9-14(6-3-7-14)10-4-2-5-11(15)8-10/h2,4-5,8H,3,6-7,9H2,1H3,(H,17,19)(H2,16,18,20).
What are the key properties of 1-[[2-[1-(3-bromophenyl)cyclobutyl]acetyl]amino]-3-methylthiourea?
1-[[2-[1-(3-bromophenyl)cyclobutyl]acetyl]amino]-3-methylthiourea has a molecular weight of 356.29 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[1-(3-bromophenyl)cyclobutyl]acetyl]amino]-3-methylthiourea is sourced from PubChem (CID 139349820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).