1-[[5-(3-bromophenyl)spiro[2.3]hexane-5-carbonyl]amino]-3-cyclopropylthiourea

C17H20BrN3OS — CID 170737210

IUPAC1-[[5-(3-bromophenyl)spiro[2.3]hexane-5-carbonyl]amino]-3-cyclopropylthiourea
SMILESO=C(NNC(=S)NC1CC1)C1(c2cccc(Br)c2)CC2(CC2)C1
InChIInChI=1S/C17H20BrN3OS/c18-12-3-1-2-11(8-12)17(9-16(10-17)6-7-16)14(22)20-21-15(23)19-13-4-5-13/h1-3,8,13H,4-7,9-10H2,(H,20,22)(H2,19,21,23)
InChIKeyKYYKTYMRDYOSLD-UHFFFAOYSA-N
MW394.34 g/mol
LogP2.92
Rot. Bonds3

About 1-[[5-(3-bromophenyl)spiro[2.3]hexane-5-carbonyl]amino]-3-cyclopropylthiourea

1-[[5-(3-bromophenyl)spiro[2.3]hexane-5-carbonyl]amino]-3-cyclopropylthiourea (PubChem CID 170737210) has the molecular formula C17H20BrN3OS and a molecular weight of 394.34 g/mol. Its IUPAC name is 1-[[5-(3-bromophenyl)spiro[2.3]hexane-5-carbonyl]amino]-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-[[5-(3-bromophenyl)spiro[2.3]hexane-5-carbonyl]amino]-3-cyclopropylthiourea
PubChem CID170737210
Molecular FormulaC17H20BrN3OS
Molecular Weight394.34 g/mol
Exact Mass393.05
IUPAC Name1-[[5-(3-bromophenyl)spiro[2.3]hexane-5-carbonyl]amino]-3-cyclopropylthiourea
SMILESO=C(NNC(=S)NC1CC1)C1(c2cccc(Br)c2)CC2(CC2)C1
InChIInChI=1S/C17H20BrN3OS/c18-12-3-1-2-11(8-12)17(9-16(10-17)6-7-16)14(22)20-21-15(23)19-13-4-5-13/h1-3,8,13H,4-7,9-10H2,(H,20,22)(H2,19,21,23)
InChIKeyKYYKTYMRDYOSLD-UHFFFAOYSA-N
XLogP2.92
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 52.92
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'}

Analyze 1-[[5-(3-bromophenyl)spiro[2.3]hexane-5-carbonyl]amino]-3-cyclopropylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-aminocyclohexyl)-1-(3-bromophenyl)cyclopentane-1-carboxamide
CID 119475744
4-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]-N-cyclopropylbenzamide
CID 55556786
cis-(1S,3R)-3-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120675228
1-(3-bromophenyl)-3,3-difluorocyclobutane-1-carbohydrazide
CID 155749454
1-(3-bromophenyl)-N-pyrrolidin-3-ylcyclohexane-1-carboxamide;hydrochloride
CID 119452370
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-bromophenyl)cyclohexane-1-carboxamide
CID 119457804
N-[[2-(3-bromophenyl)spiro[3.3]heptan-2-yl]methyl]cyclopropanamine
CID 65009612
1-(3-bromophenyl)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]cyclopropane-1-carboxamide
CID 111661628
1-[[2-[1-(3-bromophenyl)cyclobutyl]acetyl]amino]-3-methylthiourea
CID 139349820
4-[[1-(3-bromophenyl)cyclobutyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030570
1-(3-bromophenyl)cyclohexane-1-carbohydrazide
CID 116844534
N-[[1-(3-bromophenyl)cyclopentyl]methyl]cyclopropanamine
CID 62595905

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-bromophenyl)spiro[2.3]hexane-5-carbonyl]amino]-3-cyclopropylthiourea?
The IUPAC name of 1-[[5-(3-bromophenyl)spiro[2.3]hexane-5-carbonyl]amino]-3-cyclopropylthiourea (CID 170737210) is 1-[[5-(3-bromophenyl)spiro[2.3]hexane-5-carbonyl]amino]-3-cyclopropylthiourea.
What is the SMILES notation for 1-[[5-(3-bromophenyl)spiro[2.3]hexane-5-carbonyl]amino]-3-cyclopropylthiourea?
The canonical SMILES for 1-[[5-(3-bromophenyl)spiro[2.3]hexane-5-carbonyl]amino]-3-cyclopropylthiourea is O=C(NNC(=S)NC1CC1)C1(c2cccc(Br)c2)CC2(CC2)C1.
What is the InChIKey of 1-[[5-(3-bromophenyl)spiro[2.3]hexane-5-carbonyl]amino]-3-cyclopropylthiourea?
The InChIKey is KYYKTYMRDYOSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3OS/c18-12-3-1-2-11(8-12)17(9-16(10-17)6-7-16)14(22)20-21-15(23)19-13-4-5-13/h1-3,8,13H,4-7,9-10H2,(H,20,22)(H2,19,21,23).
What are the key properties of 1-[[5-(3-bromophenyl)spiro[2.3]hexane-5-carbonyl]amino]-3-cyclopropylthiourea?
1-[[5-(3-bromophenyl)spiro[2.3]hexane-5-carbonyl]amino]-3-cyclopropylthiourea has a molecular weight of 394.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-bromophenyl)spiro[2.3]hexane-5-carbonyl]amino]-3-cyclopropylthiourea is sourced from PubChem (CID 170737210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).