1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dimethoxyphenyl)thiourea

C29H32N4O3S — CID 118713338

IUPAC1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dimethoxyphenyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)NNC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)c3ccccc3n2)c1
InChIInChI=1S/C29H32N4O3S/c1-35-20-7-8-26(36-2)24(12-20)31-28(37)33-32-27(34)25-13-22(21-5-3-4-6-23(21)30-25)29-14-17-9-18(15-29)11-19(10-17)16-29/h3-8,12-13,17-19H,9-11,14-16H2,1-2H3,(H,32,34)(H2,31,33,37)
InChIKeyNBQVBGOTPZZHFK-UHFFFAOYSA-N
MW516.67 g/mol
LogP5.35
Rot. Bonds5

About 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dimethoxyphenyl)thiourea

1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dimethoxyphenyl)thiourea (PubChem CID 118713338) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dimethoxyphenyl)thiourea
PubChem CID118713338
Molecular FormulaC29H32N4O3S
Molecular Weight516.67 g/mol
Exact Mass516.22
IUPAC Name1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dimethoxyphenyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)NNC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)c3ccccc3n2)c1
InChIInChI=1S/C29H32N4O3S/c1-35-20-7-8-26(36-2)24(12-20)31-28(37)33-32-27(34)25-13-22(21-5-3-4-6-23(21)30-25)29-14-17-9-18(15-29)11-19(10-17)16-29/h3-8,12-13,17-19H,9-11,14-16H2,1-2H3,(H,32,34)(H2,31,33,37)
InChIKeyNBQVBGOTPZZHFK-UHFFFAOYSA-N
XLogP5.35
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dichlorophenyl)thiourea
CID 118713339
1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-cyclododecylurea
CID 118712508
methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate
CID 970721
4-(1-adamantyl)-N'-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]quinoline-2-carbohydrazide
CID 42631600
N-(2,5-dimethoxyphenyl)adamantane-1-carboxamide
CID 532254
2-[(4S)-5-[2-[4-(1-adamantyl)quinoline-2-carbonyl]hydrazinyl]-4-amino-5-oxopentyl]guanidine;trihydrobromide
CID 42632262
1-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea
CID 17375029
2-[2-(adamantane-1-carbonyl)hydrazinyl]-N-(2,5-dimethoxyphenyl)-2-oxoacetamide
CID 2869281
1-(2-methoxy-5-methylphenyl)-3-[(2-pyridin-2-ylquinoline-4-carbonyl)amino]thiourea
CID 1297140
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
1-(2,4-dimethoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 1496159
3-(1-adamantyl)-N-(2-amino-4-phenylmethoxyphenyl)-4-methoxybenzamide
CID 19388000

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dimethoxyphenyl)thiourea (CID 118713338) is 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dimethoxyphenyl)thiourea is COc1ccc(OC)c(NC(=S)NNC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)c3ccccc3n2)c1.
What is the InChIKey of 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dimethoxyphenyl)thiourea?
The InChIKey is NBQVBGOTPZZHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-35-20-7-8-26(36-2)24(12-20)31-28(37)33-32-27(34)25-13-22(21-5-3-4-6-23(21)30-25)29-14-17-9-18(15-29)11-19(10-17)16-29/h3-8,12-13,17-19H,9-11,14-16H2,1-2H3,(H,32,34)(H2,31,33,37).
What are the key properties of 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dimethoxyphenyl)thiourea?
1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dimethoxyphenyl)thiourea has a molecular weight of 516.67 g/mol, XLogP of 5.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1-adamantyl)quinoline-2-carbonyl]amino]-3-(2,5-dimethoxyphenyl)thiourea is sourced from PubChem (CID 118713338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).