1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[(2R)-2-methylheptyl]thiourea

C19H29N3OS — CID 9327938

IUPAC1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[(2R)-2-methylheptyl]thiourea
SMILESCCCCC[C@@H](C)CNC(=S)NNC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H29N3OS/c1-3-4-5-7-14(2)13-20-19(24)22-21-18(23)17-11-10-15-8-6-9-16(15)12-17/h10-12,14H,3-9,13H2,1-2H3,(H,21,23)(H2,20,22,24)/t14-/m1/s1
InChIKeyPVCRTYLBXSHTQE-CQSZACIVSA-N
MW347.53 g/mol
LogP3.50
Rot. Bonds7

About 1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[(2R)-2-methylheptyl]thiourea

1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[(2R)-2-methylheptyl]thiourea (PubChem CID 9327938) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[(2R)-2-methylheptyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[(2R)-2-methylheptyl]thiourea
PubChem CID9327938
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC Name1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[(2R)-2-methylheptyl]thiourea
SMILESCCCCC[C@@H](C)CNC(=S)NNC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C19H29N3OS/c1-3-4-5-7-14(2)13-20-19(24)22-21-18(23)17-11-10-15-8-6-9-16(15)12-17/h10-12,14H,3-9,13H2,1-2H3,(H,21,23)(H2,20,22,24)/t14-/m1/s1
InChIKeyPVCRTYLBXSHTQE-CQSZACIVSA-N
XLogP3.50
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea
CID 9328086
1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea
CID 9272424
1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
CID 9328347
1-[(2-bromo-5-fluorobenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
CID 9328339
N-[4-[[[(2R)-2-methylheptyl]carbamothioylamino]carbamoyl]phenyl]furan-2-carboxamide
CID 9328186
1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-(4-propan-2-ylphenyl)thiourea
CID 9011573
N-(1-aminohexan-2-yl)-2,3-dihydro-1H-indene-5-carboxamide
CID 80697948
N-(3-hydroxy-2-methylpropyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 65037202
N-(5-hydroxy-4-methylpentyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 103861739
3-(2,3-dihydro-1H-indene-5-carbonylamino)-2-methylpropanoic acid
CID 55105106
N-(4-bromopentyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 106130885
N-(5-bromopentan-2-yl)-2,3-dihydro-1H-indene-5-carboxamide
CID 114316446

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[(2R)-2-methylheptyl]thiourea?
The IUPAC name of 1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[(2R)-2-methylheptyl]thiourea (CID 9327938) is 1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[(2R)-2-methylheptyl]thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[(2R)-2-methylheptyl]thiourea?
The canonical SMILES for 1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[(2R)-2-methylheptyl]thiourea is CCCCC[C@@H](C)CNC(=S)NNC(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[(2R)-2-methylheptyl]thiourea?
The InChIKey is PVCRTYLBXSHTQE-CQSZACIVSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-3-4-5-7-14(2)13-20-19(24)22-21-18(23)17-11-10-15-8-6-9-16(15)12-17/h10-12,14H,3-9,13H2,1-2H3,(H,21,23)(H2,20,22,24)/t14-/m1/s1.
What are the key properties of 1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[(2R)-2-methylheptyl]thiourea?
1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[(2R)-2-methylheptyl]thiourea has a molecular weight of 347.53 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[(2R)-2-methylheptyl]thiourea is sourced from PubChem (CID 9327938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).