1-[bis(2-chloroethyl)amino-(propan-2-ylamino)phosphoryl]-3-phenylthiourea

C14H23Cl2N4OPS — CID 10475901

IUPAC1-[bis(2-chloroethyl)amino-(propan-2-ylamino)phosphoryl]-3-phenylthiourea
SMILESCC(C)NP(=O)(NC(=S)Nc1ccccc1)N(CCCl)CCCl
InChIInChI=1S/C14H23Cl2N4OPS/c1-12(2)18-22(21,20(10-8-15)11-9-16)19-14(23)17-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H3,17,18,19,21,23)
InChIKeyLPYFISQJCSDXNB-UHFFFAOYSA-N
MW397.31 g/mol
LogP3.86
Rot. Bonds9

About 1-[bis(2-chloroethyl)amino-(propan-2-ylamino)phosphoryl]-3-phenylthiourea

1-[bis(2-chloroethyl)amino-(propan-2-ylamino)phosphoryl]-3-phenylthiourea (PubChem CID 10475901) has the molecular formula C14H23Cl2N4OPS and a molecular weight of 397.31 g/mol. Its IUPAC name is 1-[bis(2-chloroethyl)amino-(propan-2-ylamino)phosphoryl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[bis(2-chloroethyl)amino-(propan-2-ylamino)phosphoryl]-3-phenylthiourea
PubChem CID10475901
Molecular FormulaC14H23Cl2N4OPS
Molecular Weight397.31 g/mol
Exact Mass396.07
IUPAC Name1-[bis(2-chloroethyl)amino-(propan-2-ylamino)phosphoryl]-3-phenylthiourea
SMILESCC(C)NP(=O)(NC(=S)Nc1ccccc1)N(CCCl)CCCl
InChIInChI=1S/C14H23Cl2N4OPS/c1-12(2)18-22(21,20(10-8-15)11-9-16)19-14(23)17-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H3,17,18,19,21,23)
InChIKeyLPYFISQJCSDXNB-UHFFFAOYSA-N
XLogP3.86
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylbutan-2-yl)-3-phenylthiourea
CID 76615108
1-[(2S)-3-methylbutan-2-yl]-3-phenylthiourea
CID 89162476
butan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid
CID 88820205
(2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid
CID 912958
(2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid
CID 876002
1-[bis(ethylsulfanyl)phosphoryl-phenylmethyl]-3-phenylthiourea
CID 2784033
1-diphenoxyphosphoryl-3-propan-2-ylthiourea
CID 139197223
1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea
CID 92679253
1-(1-cyclopentylethyl)-3-phenylthiourea
CID 113235708
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589
1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
(2S,3S)-3-methyl-2-(phenylcarbamothioylamino)pentanoate
CID 7338350

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-chloroethyl)amino-(propan-2-ylamino)phosphoryl]-3-phenylthiourea?
The IUPAC name of 1-[bis(2-chloroethyl)amino-(propan-2-ylamino)phosphoryl]-3-phenylthiourea (CID 10475901) is 1-[bis(2-chloroethyl)amino-(propan-2-ylamino)phosphoryl]-3-phenylthiourea.
What is the SMILES notation for 1-[bis(2-chloroethyl)amino-(propan-2-ylamino)phosphoryl]-3-phenylthiourea?
The canonical SMILES for 1-[bis(2-chloroethyl)amino-(propan-2-ylamino)phosphoryl]-3-phenylthiourea is CC(C)NP(=O)(NC(=S)Nc1ccccc1)N(CCCl)CCCl.
What is the InChIKey of 1-[bis(2-chloroethyl)amino-(propan-2-ylamino)phosphoryl]-3-phenylthiourea?
The InChIKey is LPYFISQJCSDXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23Cl2N4OPS/c1-12(2)18-22(21,20(10-8-15)11-9-16)19-14(23)17-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H3,17,18,19,21,23).
What are the key properties of 1-[bis(2-chloroethyl)amino-(propan-2-ylamino)phosphoryl]-3-phenylthiourea?
1-[bis(2-chloroethyl)amino-(propan-2-ylamino)phosphoryl]-3-phenylthiourea has a molecular weight of 397.31 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-chloroethyl)amino-(propan-2-ylamino)phosphoryl]-3-phenylthiourea is sourced from PubChem (CID 10475901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).