1-[2-[(3aR,7aR)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethyl]-3-phenylthiourea

C17H27N4PS — CID 130445073

IUPAC1-[2-[(3aR,7aR)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethyl]-3-phenylthiourea
SMILESCN1[C@@H]2CCCC[C@H]2N(C)P1CCNC(=S)Nc1ccccc1
InChIInChI=1S/C17H27N4PS/c1-20-15-10-6-7-11-16(15)21(2)22(20)13-12-18-17(23)19-14-8-4-3-5-9-14/h3-5,8-9,15-16H,6-7,10-13H2,1-2H3,(H2,18,19,23)/t15-,16-/m1/s1
InChIKeyIPULPMHYWOCVSE-HZPDHXFCSA-N
MW350.47 g/mol
LogP3.47
Rot. Bonds4

About 1-[2-[(3aR,7aR)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethyl]-3-phenylthiourea

1-[2-[(3aR,7aR)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethyl]-3-phenylthiourea (PubChem CID 130445073) has the molecular formula C17H27N4PS and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-[2-[(3aR,7aR)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-[(3aR,7aR)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethyl]-3-phenylthiourea
PubChem CID130445073
Molecular FormulaC17H27N4PS
Molecular Weight350.47 g/mol
Exact Mass350.17
IUPAC Name1-[2-[(3aR,7aR)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethyl]-3-phenylthiourea
SMILESCN1[C@@H]2CCCC[C@H]2N(C)P1CCNC(=S)Nc1ccccc1
InChIInChI=1S/C17H27N4PS/c1-20-15-10-6-7-11-16(15)21(2)22(20)13-12-18-17(23)19-14-8-4-3-5-9-14/h3-5,8-9,15-16H,6-7,10-13H2,1-2H3,(H2,18,19,23)/t15-,16-/m1/s1
InChIKeyIPULPMHYWOCVSE-HZPDHXFCSA-N
XLogP3.47
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[2-[(3aR,7aR)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethyl]-3-phenylthiourea with MolForge

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Related Compounds

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CID 130445086
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea
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1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
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1-[3-(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)propyl]-3-(4-methylphenyl)thiourea
CID 134471129
1-[(4-ethylcyclohexyl)methyl]-3-phenylthiourea
CID 115594241
1-cycloheptyl-3-phenylthiourea
CID 4085620
1-(2-methylsulfonylethyl)-3-phenylthiourea
CID 48839854
1-(2-ethylsulfonylethyl)-3-phenylthiourea
CID 113230875
1-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylthiourea
CID 104693343
1-[2-[(1-ethyl-3-methyl-1,3,2-diazaphospholidin-2-yl)oxy]ethyl]-3-phenylthiourea
CID 166839849
1-phenyl-3-[3-[[(2S)-pyrrolidin-2-yl]methylamino]propyl]thiourea
CID 101480128

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3aR,7aR)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-[(3aR,7aR)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethyl]-3-phenylthiourea (CID 130445073) is 1-[2-[(3aR,7aR)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-[(3aR,7aR)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-[(3aR,7aR)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethyl]-3-phenylthiourea is CN1[C@@H]2CCCC[C@H]2N(C)P1CCNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[2-[(3aR,7aR)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethyl]-3-phenylthiourea?
The InChIKey is IPULPMHYWOCVSE-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H27N4PS/c1-20-15-10-6-7-11-16(15)21(2)22(20)13-12-18-17(23)19-14-8-4-3-5-9-14/h3-5,8-9,15-16H,6-7,10-13H2,1-2H3,(H2,18,19,23)/t15-,16-/m1/s1.
What are the key properties of 1-[2-[(3aR,7aR)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethyl]-3-phenylthiourea?
1-[2-[(3aR,7aR)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethyl]-3-phenylthiourea has a molecular weight of 350.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3aR,7aR)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]ethyl]-3-phenylthiourea is sourced from PubChem (CID 130445073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).