1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea

C17H24BrN3O2S — CID 8770730

IUPAC1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)[C@@H](C)Oc1cccc(Br)c1
InChIInChI=1S/C17H24BrN3O2S/c1-11-6-3-4-9-15(11)19-17(24)21-20-16(22)12(2)23-14-8-5-7-13(18)10-14/h5,7-8,10-12,15H,3-4,6,9H2,1-2H3,(H,20,22)(H2,19,21,24)/t11-,12-,15+/m1/s1
InChIKeyZIFVCZXXHWYLDP-JMSVASOKSA-N
MW414.37 g/mol
LogP3.29
Rot. Bonds4

About 1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea

1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea (PubChem CID 8770730) has the molecular formula C17H24BrN3O2S and a molecular weight of 414.37 g/mol. Its IUPAC name is 1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
PubChem CID8770730
Molecular FormulaC17H24BrN3O2S
Molecular Weight414.37 g/mol
Exact Mass413.08
IUPAC Name1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)[C@@H](C)Oc1cccc(Br)c1
InChIInChI=1S/C17H24BrN3O2S/c1-11-6-3-4-9-15(11)19-17(24)21-20-16(22)12(2)23-14-8-5-7-13(18)10-14/h5,7-8,10-12,15H,3-4,6,9H2,1-2H3,(H,20,22)(H2,19,21,24)/t11-,12-,15+/m1/s1
InChIKeyZIFVCZXXHWYLDP-JMSVASOKSA-N
XLogP3.29
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8768879
1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8767842
2-(3-bromophenoxy)-N-cyclopentylpropanamide
CID 43082983
1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-(3-methylphenyl)thiourea
CID 8681401
2-(3-bromophenoxy)-N-(2-methylpiperidin-3-yl)propanamide
CID 120577629
N'-[2-(3-bromophenoxy)propanoyl]-2-methylbutanehydrazide
CID 43042560
1-[(1S,2R)-2-methylcyclohexyl]-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
CID 8742262
1-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
CID 8770692
(2R)-2-(3-bromophenoxy)-N'-(2-methylsulfanylacetyl)propanehydrazide
CID 9370776
1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8657284
2-(3-bromophenoxy)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119389162
(3S)-N'-[(2R)-2-(3-bromophenoxy)propanoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9090884

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea (CID 8770730) is 1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea is C[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)[C@@H](C)Oc1cccc(Br)c1.
What is the InChIKey of 1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The InChIKey is ZIFVCZXXHWYLDP-JMSVASOKSA-N. The full InChI is InChI=1S/C17H24BrN3O2S/c1-11-6-3-4-9-15(11)19-17(24)21-20-16(22)12(2)23-14-8-5-7-13(18)10-14/h5,7-8,10-12,15H,3-4,6,9H2,1-2H3,(H,20,22)(H2,19,21,24)/t11-,12-,15+/m1/s1.
What are the key properties of 1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea has a molecular weight of 414.37 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(3-bromophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8770730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).